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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jul-2023 | cat_BAr4F_7enol | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D) LANL2DZ GENECP | -6361.4206886; Eh | ||||
10-Jul-2023 | i4BAr4F_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D) LANL2DZ GENECP | -6361.4006804; Eh | ||||
10-Jul-2023 | i4BAr4 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D) LANL2DZ GENECP | -6361.3869157; Eh | ||||
10-Jul-2023 | i5aH2O_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -1054.2655058; Eh | ||||
10-Jul-2023 | TSb56_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -8319.5044678; Eh | ||||
10-Jul-2023 | i4_2_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -4159.7812258; Eh | ||||
10-Jul-2023 | TSa56H2O_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -1054.2370716; Eh | ||||
10-Jul-2023 | i7H2O | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D) GENECP | -901.0791119; Eh | ||||
10-Jul-2023 | H2O_2_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -152.8894539; Eh | ||||
10-Jul-2023 | H2O_3_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -229.3441209; Eh |
Results 1-10 of 53 (Search time: 0.002 seconds).